(3-chlorophenyl) 3-chloro-3-methylbutanoate

C11H12Cl2O2 — CID 15188066

IUPAC(3-chlorophenyl) 3-chloro-3-methylbutanoate
SMILESCC(C)(Cl)CC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C11H12Cl2O2/c1-11(2,13)7-10(14)15-9-5-3-4-8(12)6-9/h3-6H,7H2,1-2H3
InChIKeyGSDBNFGQEPWIMA-UHFFFAOYSA-N
MW247.12 g/mol
LogP3.65
Rot. Bonds3

About (3-chlorophenyl) 3-chloro-3-methylbutanoate

(3-chlorophenyl) 3-chloro-3-methylbutanoate (PubChem CID 15188066) has the molecular formula C11H12Cl2O2 and a molecular weight of 247.12 g/mol. Its IUPAC name is (3-chlorophenyl) 3-chloro-3-methylbutanoate.

Molecular Properties

Compound Name(3-chlorophenyl) 3-chloro-3-methylbutanoate
PubChem CID15188066
Molecular FormulaC11H12Cl2O2
Molecular Weight247.12 g/mol
Exact Mass246.02
IUPAC Name(3-chlorophenyl) 3-chloro-3-methylbutanoate
SMILESCC(C)(Cl)CC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C11H12Cl2O2/c1-11(2,13)7-10(14)15-9-5-3-4-8(12)6-9/h3-6H,7H2,1-2H3
InChIKeyGSDBNFGQEPWIMA-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
(3-chlorophenyl) 2,2-dimethylbutanoate
CID 174788639
1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate
CID 91734296
(3-chlorophenyl) 2-(5-chloro-2-methylphenyl)acetate
CID 144993627
(3-chlorophenyl) 5-hydroxypentanoate
CID 174546388
(3-chlorophenyl) 2,2,2-trichloroethyl carbonate
CID 91713201
(3-chlorophenyl) 3-(3-chlorophenyl)propanoate
CID 1407466
2-(3-chlorophenoxy)-2-methylpropanoate
CID 7686050
phenyl 2-(3-chlorophenoxy)acetate
CID 19179107
propyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate
CID 91699344
(3-chlorophenyl) 2-(3-acetylphenoxy)acetate
CID 78777152
(3-chlorophenyl) 2-methylpentanoate
CID 78777176

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 3-chloro-3-methylbutanoate?
The IUPAC name of (3-chlorophenyl) 3-chloro-3-methylbutanoate (CID 15188066) is (3-chlorophenyl) 3-chloro-3-methylbutanoate.
What is the SMILES notation for (3-chlorophenyl) 3-chloro-3-methylbutanoate?
The canonical SMILES for (3-chlorophenyl) 3-chloro-3-methylbutanoate is CC(C)(Cl)CC(=O)Oc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl) 3-chloro-3-methylbutanoate?
The InChIKey is GSDBNFGQEPWIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2/c1-11(2,13)7-10(14)15-9-5-3-4-8(12)6-9/h3-6H,7H2,1-2H3.
What are the key properties of (3-chlorophenyl) 3-chloro-3-methylbutanoate?
(3-chlorophenyl) 3-chloro-3-methylbutanoate has a molecular weight of 247.12 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 3-chloro-3-methylbutanoate is sourced from PubChem (CID 15188066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).